1-[bis[3-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylic acid

C21H13F6NO3 — CID 86622110

IUPAC1-[bis[3-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylic acid
SMILESO=C(O)c1cccn(C(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C21H13F6NO3/c22-20(23,24)14-6-1-4-12(10-14)17(13-5-2-7-15(11-13)21(25,26)27)28-9-3-8-16(18(28)29)19(30)31/h1-11,17H,(H,30,31)
InChIKeyXLIRXSNHAGAODG-UHFFFAOYSA-N
MW441.33 g/mol
LogP5.22
Rot. Bonds4

About 1-[bis[3-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylic acid

1-[bis[3-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylic acid (PubChem CID 86622110) has the molecular formula C21H13F6NO3 and a molecular weight of 441.33 g/mol. Its IUPAC name is 1-[bis[3-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[bis[3-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylic acid
PubChem CID86622110
Molecular FormulaC21H13F6NO3
Molecular Weight441.33 g/mol
Exact Mass441.08
IUPAC Name1-[bis[3-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylic acid
SMILESO=C(O)c1cccn(C(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C21H13F6NO3/c22-20(23,24)14-6-1-4-12(10-14)17(13-5-2-7-15(11-13)21(25,26)27)28-9-3-8-16(18(28)29)19(30)31/h1-11,17H,(H,30,31)
InChIKeyXLIRXSNHAGAODG-UHFFFAOYSA-N
XLogP5.22
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.33
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[bis[3-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-[bis[3-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylic acid (CID 86622110) is 1-[bis[3-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-[bis[3-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-[bis[3-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylic acid is O=C(O)c1cccn(C(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 1-[bis[3-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylic acid?
The InChIKey is XLIRXSNHAGAODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F6NO3/c22-20(23,24)14-6-1-4-12(10-14)17(13-5-2-7-15(11-13)21(25,26)27)28-9-3-8-16(18(28)29)19(30)31/h1-11,17H,(H,30,31).
What are the key properties of 1-[bis[3-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylic acid?
1-[bis[3-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylic acid has a molecular weight of 441.33 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis[3-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 86622110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).